GENERAL INFO

Title: 000143540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -501.843941344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0508 -0.0045 0.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7604 -76.2246 -76.3727 0.0675 4.8635 -0.0313

JOB |

Energies

Energy Value Units
SCF Done: -501.843923867 Eh
Zero-point correction 0.281174 Eh
Thermal correction to Energy 0.296421 Eh
Thermal correction to Enthalpy 0.297365 Eh
Thermal correction to Gibbs Free Energy 0.237995 Eh
Sum of electronic and zero-point Energies -501.562750 Eh
Sum of electronic and thermal Energies -501.547503 Eh
Sum of electronic and thermal Enthalpies -501.546559 Eh
Sum of electronic and thermal Free Energies -501.605929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.0075 0.0506 0.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2475 -75.8899 -76.2131 5.2028 0.2344 0.0399

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